ID: ALA4086550
PubChem CID: 137643586
Max Phase: Preclinical
Molecular Formula: C40H42Cl3N3O7
Molecular Weight: 783.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(NC(=O)C(Cl)(Cl)Cl)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
Standard InChI: InChI=1S/C40H42Cl3N3O7/c1-45-13-11-23-17-31(48-3)34-20-27(23)29(45)15-22-7-9-26(10-8-22)52-33-19-25(28(21-32(33)49-4)44-39(47)40(41,42)43)16-30-36-24(12-14-46(30)2)18-35(50-5)37(51-6)38(36)53-34/h7-10,17-21,29-30H,11-16H2,1-6H3,(H,44,47)/t29-,30-/m0/s1
Standard InChI Key: XVXWYOGGWUIRQU-KYJUHHDHSA-N
Molfile:
RDKit 2D
55 61 0 0 0 0 0 0 0 0999 V2000
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7.9157 -8.6668 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
10.8573 -9.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8562 -9.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5642 -10.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2739 -9.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2711 -9.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.4877 -4.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4866 -4.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1946 -5.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16.6101 -3.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7818 -3.6672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0742 -4.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1520 -7.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5705 -6.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5146 -10.1826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5017 -8.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5005 -9.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2086 -10.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9182 -9.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9154 -8.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2068 -8.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5620 -11.1210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2696 -11.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1495 -8.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4419 -9.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4421 -9.8974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6216 -8.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3137 -5.7162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8546 -7.1030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0319 -5.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7330 -7.8541 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 5 2 0
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29 13 2 0
13 10 1 0
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18 15 2 0
15 16 1 0
16 17 2 0
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30 31 1 0
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10 35 1 0
22 37 1 0
23 38 1 0
38 9 1 0
7 39 1 0
40 41 2 0
41 42 1 0
42 43 2 0
43 44 1 0
44 45 2 0
45 40 1 0
39 41 1 0
46 47 1 0
6 46 1 0
4 48 1 0
48 49 1 0
49 2 1 0
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44 51 1 0
51 31 1 0
31 52 1 6
23 53 1 1
32 54 1 0
2 55 1 0
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 783.15 | Molecular Weight (Monoisotopic): 781.2088 | AlogP: 8.47 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.96 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.07 | CX Basic pKa: 8.19 | CX LogP: 7.47 | CX LogD: 6.39 |
| Aromatic Rings: 4 | Heavy Atoms: 53 | QED Weighted: 0.20 | Np Likeness Score: 1.08 |
| 1. Lan J, Wang N, Huang L, Liu Y, Ma X, Lou H, Chen C, Feng Y, Pan W.. (2017) Design and synthesis of novel tetrandrine derivatives as potential anti-tumor agents against human hepatocellular carcinoma., 127 [PMID:28109948] [10.1016/j.ejmech.2017.01.008] |
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